Bioallethrin_CONF428_octanol

Title:	Bioallethrin_CONF428_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453993
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Bioallethrin_CONF428_octanol
O	-0.282511	-0.085808	0.965828
O	0.197303	0.840428	2.935181
O	-4.111480	2.198674	-0.251591
C	2.654864	-1.111463	1.143801
C	2.518967	-0.000208	0.146040
C	1.993469	0.197368	1.548185
C	4.005459	-1.372694	1.763913
C	1.842438	-2.367275	0.948414
C	3.678740	0.813582	-0.303295
C	0.566809	0.346324	1.894549
C	4.397936	0.578930	-1.404171
C	-1.680945	0.044832	1.243770
C	4.141343	-0.569014	-2.330984
C	5.535927	1.470916	-1.797471
C	-2.209372	1.464160	1.067605
C	-2.429767	-0.782738	0.233584
C	-3.391695	-0.074043	-0.377146
C	-3.350975	1.317936	0.088020
C	-2.099579	-2.214870	0.037209
C	-4.364731	-0.524688	-1.417602
C	-3.783304	-0.360228	-2.791546
C	-4.242808	0.477220	-3.712422
H	1.757353	-0.174697	-0.608669
H	2.610402	0.814971	2.192897
H	3.897104	-1.905246	2.711103
H	4.615216	-1.994023	1.103596
H	4.562720	-0.456899	1.961577
H	2.445170	-3.111880	0.423968
H	1.546341	-2.803488	1.904902
H	0.943631	-2.210574	0.356520
H	3.948308	1.665455	0.315051
H	-1.885781	-0.340116	2.246975
H	3.877620	-0.211945	-3.330266
H	3.344681	-1.229999	-1.992191
H	5.044077	-1.173440	-2.451438
H	5.679155	2.291384	-1.094197
H	5.372744	1.902987	-2.788615
H	6.472767	0.910411	-1.857837
H	-1.453856	2.128748	0.641006
H	-2.551409	1.916897	1.998405
H	-1.886503	-2.704004	0.989085
H	-2.906129	-2.755878	-0.455921
H	-1.206917	-2.324145	-0.583264
H	-5.288891	0.050624	-1.331396
H	-4.624903	-1.573950	-1.254156
H	-2.916195	-0.975900	-3.013279
H	-3.777662	0.552670	-4.687031
H	-5.100117	1.115090	-3.530355

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C12	1.431760
O1	C10	1.330641
O2	C10	1.209789
O3	C18	1.212189
C4	C7	1.508936
C4	C8	1.508402
C4	C6	1.521186
C4	C5	1.499628
C5	H23	1.086319
C5	C6	1.510363
C5	C9	1.486348
C6	H24	1.085216
C6	C10	1.475640
C7	H26	1.092644
C7	H25	1.092026
C7	H27	1.090088
C8	H30	1.087542
C8	H28	1.092138
C8	H29	1.092165
C9	H31	1.086603
C9	C11	1.335752
C11	C14	1.498448
C11	C13	1.497531
C12	C15	1.524717
C12	H32	1.093875
C12	C16	1.505351
C13	H33	1.093441
C13	H34	1.089198
C13	H35	1.093055
C14	H36	1.090081
C14	H38	1.093380
C14	H37	1.093472
C15	C18	1.511365
C15	H39	1.092917
C15	H40	1.090114
C16	C17	1.341844
C16	C19	1.482764
C17	C20	1.494131
C17	C18	1.468211
C19	H41	1.091202
C19	H43	1.092599
C19	H42	1.089215
C20	C21	1.500942
C20	H45	1.093323
C20	H44	1.092011
C21	H46	1.086322
C21	C22	1.326829
C22	H47	1.082551
C22	H48	1.083977

Solvation input


CPCM Dielectric	-0.03173489Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.42703298	Eh
Nuclear Repulsion	1808.00316170	Eh
Electronic Energy	-2773.43019468	Eh
One Electron Energy	-4901.84525617	Eh
Two Electron Energy	2128.41506149	Eh
Potential Energy	-1926.41947314	Eh
Kinetic Energy	960.99244016	Eh
Virial Ratio	2.00461460
Dispersion correction	-0.023520321	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.98457	-19.38856	1.59600
y	-11.97903	9.45978	-2.51925
z	-11.15792	10.42527	-0.73265
μ [Debye]			7.80568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42703298	Eh
Final Single Point Energy	-965.4505533
CPCM Dielectric	-0.03173489	Eh
Nuclear Repulsion	1808.0031617	Eh
Dispersion correction	-0.023520321	Eh

Report data

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